5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene

C30H19BrN2 — CID 90223072

IUPAC5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene
SMILESBrc1ccc2c(c1)c1c3ccc4ccn(-c5ccccc5)c4c3ccc1n2-c1ccccc1
InChIInChI=1S/C30H19BrN2/c31-21-12-15-27-26(19-21)29-24-13-11-20-17-18-32(22-7-3-1-4-8-22)30(20)25(24)14-16-28(29)33(27)23-9-5-2-6-10-23/h1-19H
InChIKeyLNEPGFBPWISGBY-UHFFFAOYSA-N
MW487.40 g/mol
LogP8.64
Rot. Bonds2

About 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene

5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene (PubChem CID 90223072) has the molecular formula C30H19BrN2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene.

Molecular Properties

Compound Name5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene
PubChem CID90223072
Molecular FormulaC30H19BrN2
Molecular Weight487.40 g/mol
Exact Mass486.07
IUPAC Name5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene
SMILESBrc1ccc2c(c1)c1c3ccc4ccn(-c5ccccc5)c4c3ccc1n2-c1ccccc1
InChIInChI=1S/C30H19BrN2/c31-21-12-15-27-26(19-21)29-24-13-11-20-17-18-32(22-7-3-1-4-8-22)30(20)25(24)14-16-28(29)33(27)23-9-5-2-6-10-23/h1-19H
InChIKeyLNEPGFBPWISGBY-UHFFFAOYSA-N
XLogP8.64
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene?
The IUPAC name of 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene (CID 90223072) is 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene.
What is the SMILES notation for 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene?
The canonical SMILES for 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene is Brc1ccc2c(c1)c1c3ccc4ccn(-c5ccccc5)c4c3ccc1n2-c1ccccc1.
What is the InChIKey of 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene?
The InChIKey is LNEPGFBPWISGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrN2/c31-21-12-15-27-26(19-21)29-24-13-11-20-17-18-32(22-7-3-1-4-8-22)30(20)25(24)14-16-28(29)33(27)23-9-5-2-6-10-23/h1-19H.
What are the key properties of 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene?
5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene has a molecular weight of 487.40 g/mol, XLogP of 8.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-9,15-diphenyl-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3(8),4,6,11,14(18),16,19-nonaene is sourced from PubChem (CID 90223072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).